MiMeDB: Showing metabocard for Sorbose 1-phosphate (MMDBc0049978)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:29 UTC

Update Date

2024-04-30 20:42:17 UTC

Metabolite ID

MMDBc0049978

Metabolite Identification

Common Name

Sorbose 1-phosphate

Description

Sorbose 1-phosphate is formed when extracellular sorbose is taken into the cell. The enzyme responsible for this is PTS-Sor-EIIA [EC:2.7.1.69]. Sorbose 1-phosphate has been found to be a metabolite of Klebsiella and Lactobacillus (PMID: 6361004 ; PMID: 12177329 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0006797
     RDKit          3D
Sorbose 1-phosphate
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.1158    1.0834   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.0512    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.8829    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.0478    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.2313    0.3230 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0240    0.5278   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.9829    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    1.7723    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.1367    0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276    1.2104    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.7501   -0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202   -0.0592   -1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.5801   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3151   -1.5277    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.7467    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.7876    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.7220    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.1753   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -1.8799    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    2.4264    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.6605    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.7531    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7919   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.8553   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.7429   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -2.4064    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.6413    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    1.6421   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.6242   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

  
  Mrv0541 02231220512D          

 16 15  0  0  1  0            999 V2000
    0.4775    0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1921   -0.2336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2370   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1921   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.1786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049978

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1

> <INCHI_KEY>
ZKLLSNQJRLJIGT-OTWZMJIISA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.882231149367016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208664456329444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1785942950504693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450105916879

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbose 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006797
     RDKit          3D
Sorbose 1-phosphate
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.1158    1.0834   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.0512    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.8829    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.0478    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.2313    0.3230 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0240    0.5278   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.9829    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    1.7723    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.1367    0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276    1.2104    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.7501   -0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202   -0.0592   -1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.5801   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3151   -1.5277    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.7467    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.7876    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.7220    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.1753   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -1.8799    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    2.4264    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.6605    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.7531    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7919   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.8553   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.7429   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -2.4064    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.6413    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    1.6421   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.6242   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.891   0.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.225  -0.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.442  -0.436   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.891   1.872   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.565   0.333   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.225  -1.975   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.776   0.333   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.442  -1.975   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.899  -0.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.565   1.872   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.110  -0.436   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.233   0.333   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -4.444   0.333   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -5.784  -0.436   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.444   1.872   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.047  -1.154   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    5   12                                                       
CONECT   10    5                                                            
CONECT   11    7   13                                                       
CONECT   12    9                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0006797
HETATM    1  O1  UNL     1       1.116   1.083  -0.466  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.802  -0.051   0.164  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.003  -0.883   0.206  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.828   0.048   0.965  1.00  0.00           O  
HETATM    5  P1  UNL     1       4.334   0.231   0.323  1.00  0.00           P  
HETATM    6  O3  UNL     1       4.024   0.528  -1.204  1.00  0.00           O  
HETATM    7  O4  UNL     1       5.373  -0.983   0.474  1.00  0.00           O  
HETATM    8  O5  UNL     1       4.928   1.772   0.825  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.547  -0.137   0.650  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.928   1.210   0.864  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.397  -0.750  -0.442  1.00  0.00           C  
HETATM   12  O7  UNL     1      -1.020  -0.059  -1.589  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.855  -0.580  -0.177  1.00  0.00           C  
HETATM   14  O8  UNL     1      -3.315  -1.528   0.770  1.00  0.00           O  
HETATM   15  C6  UNL     1      -3.283   0.747   0.386  1.00  0.00           C  
HETATM   16  O9  UNL     1      -4.706   0.788   0.287  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.755  -1.722   0.928  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.479  -1.175  -0.657  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.996  -1.880   0.471  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.247   2.426   0.499  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.607  -0.660   1.600  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.467   1.753   0.176  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.147  -1.792  -0.522  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.261   0.855  -1.689  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.405  -0.743  -1.108  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.942  -2.406   0.469  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.159   0.641   1.516  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.889   1.642  -0.011  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.960   1.624  -0.206  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   13   23
CONECT   12   24
CONECT   13   14   15   25
CONECT   14   26
CONECT   15   16   27   28
CONECT   16   29
END

HMDB0006797
     RDKit          3D
Sorbose 1-phosphate
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.1158    1.0834   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.0512    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.8829    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.0478    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.2313    0.3230 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0240    0.5278   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.9829    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    1.7723    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.1367    0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276    1.2104    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.7501   -0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202   -0.0592   -1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.5801   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3151   -1.5277    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.7467    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.7876    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.7220    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.1753   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -1.8799    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    2.4264    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.6605    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.7531    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7919   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.8553   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.7429   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -2.4064    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.6413    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    1.6421   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.6242   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Synonyms

Value	Source
1-O-Phosphono-L-sorbose	ChEBI
L-Sorbose 1P	ChEBI
L-Xylo-hex-2-ulose 1-(dihydrogen phosphate)	ChEBI
L-Xylo-hexulose 1-phosphate	ChEBI
L-Sorbose 1-phosphate	Kegg
L-Xylo-hex-2-ulose 1-(dihydrogen phosphoric acid)	Generator
L-Xylo-hexulose 1-phosphoric acid	Generator
L-Sorbose 1-phosphoric acid	Generator
Sorbose 1-phosphoric acid	Generator

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

{[(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

Traditional Name

sorbose 1-phosphate

CAS Registry Number

Not Available

SMILES

OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1

InChI Key

ZKLLSNQJRLJIGT-OTWZMJIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Octose monosaccharide
Monosaccharide phosphate
Glycerone phosphate
Monoalkyl phosphate
Sugar acid
Acyloin
Beta-hydroxy ketone
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sorbose 1-phosphate (CHEBI:38342 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	23.4 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.43 m³·mol⁻¹	ChemAxon
Polarizability	20.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ds-9510000000-921ed9bae7f11049ffed	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-03gi-9712430000-d87969c89de581d1fd03	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dm-6690000000-dfeb6370e59817a8e900	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kl-9610000000-101109de21819828084e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-3abde65654e46218d6c7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ar0-9810000000-4b9e0c4d19e70ee5b08b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-ff439db07d576bf8c9fa	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-beae6709e66bbfc18945	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-3790000000-b09145914550105ff6ba	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006w-9700000000-3ccc9d6151bd467470e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-8c5befff8e35b2398dcd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0551-9520000000-736af7ff8ea3352928fe	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9000000000-e2aa0f15a5d31307fa1e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008273	Sorbose 1-phosphate	D-Sorbitol 6-phosphate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	27	Human feces; Human	Metabolic reconstruction
Bacteria	Proteobacteria	21	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	2	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439837

PDB ID

Not Available

ChEBI ID

38342

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sprenger GA, Lengeler JW: L-Sorbose metabolism in Klebsiella pneumoniae and Sor+ derivatives of Escherichia coli K-12 and chemotaxis toward sorbose. J Bacteriol. 1984 Jan;157(1):39-45. doi: 10.1128/jb.157.1.39-45.1984. [PubMed:6361004 ]
Yebra MAJ, Perez-Marti Nez G: Cross-talk between the L-sorbose and D-sorbitol (D-glucitol) metabolic pathways in Lactobacillus casei. Microbiology (Reading). 2002 Aug;148(Pt 8):2351-2359. doi: 10.1099/00221287-148-8-2351. [PubMed:12177329 ]

Showing metabocard for Sorbose 1-phosphate (MMDBc0049978)

MOL for #<Metabolite:0x00007fdb717cd770>

3D MOL for #<Metabolite:0x00007fdb717cd770>

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3D-SDF for #<Metabolite:0x00007fdb717cd770>

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3D PDB for #<Metabolite:0x00007fdb717cd770>

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INCHI for #<Metabolite:0x00007fdb717cd770>

Structure for #<Metabolite:0x00007fdb717cd770>

3D Structure for #<Metabolite:0x00007fdb717cd770>